(Q105206572)

English

[(2R,4R,5S)-4-acetyloxy-5-[(3S,8S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)hexyl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[4-acetyloxy-5-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)hexyl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

574.386954068 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₅₄O₇

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canonical SMILES

O=C(OCC(CC(OC(=O)C)C(C)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C)C(O)(C)C)C

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isomeric SMILES

CC(=O)OC[C@@H](C[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O

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found in taxon

Lobophytum depressum

1 reference

stated in

Further cembranoid derivatives from the Red Sea soft corals Alcyonium flaccidum and Lobophytum crassum

Identifiers

InChI

InChI=1S/C34H54O7/c1-20(31(41-23(4)37)18-25(32(5,6)38)19-39-21(2)35)28-11-12-29-27-10-9-24-17-26(40-22(3)36)13-15-33(24,7)30(27)14-16-34(28,29)8/h9,20,25-31,38H,10-19H2,1-8H3/t20-,25+,26-,27-,28+,29-,30-,31+,33-,34+/m0/s1

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InChIKey

PDKHSTVXNLVQFG-SWOKVXECSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PDKHSTVXNLVQFG-SWOKVXECSA-N

(Q105206572)

[(2R,4R,5S)-4-acetyloxy-5-[(3S,8S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)hexyl] acetate

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